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Pr(NdI4)2

Alexandria ALEX

Alex-ID: agm003523926 · Space group: C2/m (#12)

Basic Information

Formula
Pr(NdI4)2
Alex-ID
agm003523926
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
662.25
ų
Cell a
7.4589
Å
Cell b
11.0722
Å
Cell c
11.0722
Å
α angle
46.96
°
β angle
97.09
°
γ angle
97.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(NdI4)2
Pr
1.00 · 9.1%
Nd
2.00 · 18.2%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
-1.2489
eV/atom
Corrected total energy
-40.4671
eV
Raw total energy
-40.4671
eV

Electronic Structure

Indirect band gap
0.2057
eV
Direct band gap
0.5328
eV
DOS at Fermi level
0.9581
Total magnetisation
1.0232
μB

Additional Information

Prototype ID

AB2C8_227_spg12

Decomposition

PrNdI5 NdI3

Computed at

2022-03-15 10:56:57.673838

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003523926).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003523926
data_agm003523926
_cell_length_a     7.45894
_cell_length_b     11.07215
_cell_length_c     11.07215
_cell_angle_alpha  46.95980
_cell_angle_beta   97.08501
_cell_angle_gamma  97.08501
_cell_volume       662.24986
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.57242 0.85532 0.85532 1.00000
  Nd2 Nd 0.42758 0.14468 0.14468 1.00000
  I1 I 0.26880 0.32127 0.79760 1.00000
  I2 I 0.73120 0.20240 0.67873 1.00000
  I3 I 0.16345 0.86062 0.86062 1.00000
  I4 I 0.83655 0.13938 0.13938 1.00000
  I5 I 0.26880 0.79760 0.32127 1.00000
  I6 I 0.73120 0.67873 0.20240 1.00000
  I7 I 0.64142 0.71600 0.71600 1.00000
  I8 I 0.35858 0.28400 0.28400 1.00000
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